trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid

C13H21NO3 — CID 98167469

IUPACtrans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESC[C@H]1CCCCN1C(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H21NO3/c1-8-6-4-5-7-14(8)11(15)9-10(12(16)17)13(9,2)3/h8-10H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10-/m0/s1
InChIKeyKGENRCCKPMOQGZ-GUBZILKMSA-N
MW239.31 g/mol
LogP1.74
Rot. Bonds2

About trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid

trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 98167469) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID98167469
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametrans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESC[C@H]1CCCCN1C(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C13H21NO3/c1-8-6-4-5-7-14(8)11(15)9-10(12(16)17)13(9,2)3/h8-10H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10-/m0/s1
InChIKeyKGENRCCKPMOQGZ-GUBZILKMSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(1S,3R)-2,2-dimethyl-3-(3-methylazepane-1-carbonyl)cyclopropane-1-carboxylic acid
CID 122066663
2-(2-methylpiperidine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120974339
cis-(1S,3R)-2,2-dimethyl-3-[[4-(2-methylpiperidine-1-carbonyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 122065358
cis-(1S,3R)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674234
trans-(1S,3S)-2,2-dimethyl-3-(4-methylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 51674236
cis-(1R,3S)-3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065845
(2-aminocyclohexyl)-(2-methylpiperidin-1-yl)methanone
CID 62775944
cis-(1S,3R)-3-(4-carbamoylpiperidine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 51674196
cis-(1R,3S)-3-(4-cyclohexylpiperazine-1-carbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065833
cis-(1S,3R)-3-[(4aR,7aS)-6-methyl-5-oxo-2,3,4,4a,7,7a-hexahydropyrrolo[3,4-b]pyridine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066963
2-(2-methylpiperidine-1-carbonyl)-1-propan-2-ylcyclopropane-1-carboxylic acid
CID 165477407
(2S)-2-methylpiperidine-1-carbonyl chloride
CID 45081356

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 98167469) is trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid is C[C@H]1CCCCN1C(=O)[C@@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is KGENRCCKPMOQGZ-GUBZILKMSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8-6-4-5-7-14(8)11(15)9-10(12(16)17)13(9,2)3/h8-10H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10-/m0/s1.
What are the key properties of trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-2,2-dimethyl-3-[(2S)-2-methylpiperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 98167469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).